Package schrodinger :: Package application :: Package jaguar :: Package gui :: Package tabs :: Module molecule_tab :: Class MoleculeTab

[frames] | no frames]

Class MoleculeTab

    PyQt4.QtGui.QWidget --+    
                          |    
base_tab.ProvidesBasisMixin --+
                              |
PyQt4.QtGui.QWidget --+       |
                      |       |
       base_tab.BaseTab --+   |
                          |   |
            MoleculeTabBase --+
                              |
                             MoleculeTab

The standard molecule tab

Instance Methods

[hide private]

setup(self)
Perform tab specific initialization.

dict

getDefaultKeywords(self)
The mmjag default basis set is "", which would cause a warning, so we set the default basis.

str

getBasis(self, ignored=None)
Get the currently selected basis.

dict

getMmJagKeywords(self)
Return all keywords that should be put into the mmjag handle.

str or NoneType

validate(self)
Make sure that the tab settings will allow a job to be run successfully.

loadSettings(self, keywords)
Restore tab settings from mmjag keywords.

Inherited from MoleculeTabBase: createChargeProperties

Inherited from MoleculeTabBase (private): _checkAndFixSpin, _createChargePropertiesForEsl, _createChargePropertiesSanityCheck, _fixSpinAndUpdateWarning, _getChargeFromGui, _getChargeFromProjTable, _getNumStructures, _getStructure, _getSymmetryKeywords, _loadCharge, _loadSymmetry

Inherited from base_tab.BaseTab: __init__, activate, deactivate, error, loadPerAtomSettings, reset, saveSettings, warning

Inherited from base_tab.BaseTab (private): _populateUi

Class Variables

[hide private]

tuple UI_MODULES = ui.molecule_top_ui, ui.molecule_std_bottom_ui
A tuple of ui modules defining the tab widgets.

Inherited from base_tab.ProvidesBasisMixin: basis_changed

Inherited from MoleculeTabBase: CHARGE_SPIN_INCONSISTANT_WARNING, HELP_TOPIC, MULTIPLE_STRUC_WARNING, NAME

Instance Variables

[hide private]

Inherited from base_tab.BaseTab: input_selector, task_name, ui

Method Details

[hide private]

setup(self)

Perform tab specific initialization. This function should be defined in subclasses if initialization is needed.

Overrides: base_tab.BaseTab.setup: (inherited documentation)

getDefaultKeywords(self)

The mmjag default basis set is "", which would cause a warning, so we set the default basis.

Returns: dict: A keyword dictionary with the default basis set
Overrides: base_tab.BaseTab.getDefaultKeywords

getBasis(self, ignored=None)

Get the currently selected basis. If more than one basis set is specified, mixed_name will be returned. If the tab does not allow for specifying multiple basis sets, then this argument may be ignored.

Parameters:

mixed_name - The name to return if more than one basis set is specified

Returns: str

The currently selected basis

Overrides: base_tab.ProvidesBasisMixin.getBasis

(inherited documentation)

getMmJagKeywords(self)

Return all keywords that should be put into the mmjag handle. This function should be defined in subclasses.

Returns: dict

All keywords that should be put into the mmjag handle

Raises:

schrodinger.application.jaguar.gui.utils.JaguarSettingError - If any settings are invalid.

Overrides: base_tab.BaseTab.getMmJagKeywords

(inherited documentation)

validate(self)

Make sure that the tab settings will allow a job to be run successfully. Note that this validation should not be redundant with that performed in getMmJagKeywords. Any tab setting that prevents valid mmjag keywords from being generated should cause getMmJagKeywords to raise a JaguarSettingError. Any tab setting that allows mmjag keywords to be successfully generated but will result in a job failure should cause a validate fail. This function should be defined in subclasses if validation is needed.

Returns: str or NoneType: If the validation passes, None is returned. If the validation fails, a string that describes the error is returned.
Overrides: base_tab.BaseTab.validate: (inherited documentation)

loadSettings(self, keywords)

Restore tab settings from mmjag keywords. This function should be defined in subclasses.

Parameters:

jag_input - The Jaguar settings to base the tab settings on

Overrides: base_tab.BaseTab.loadSettings

(inherited documentation)